4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

C24H26FN5O4 — CID 122526237

IUPAC4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C3CNN(CCC#N)C3)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C24H26FN5O4/c1-16-14-29(23(31)34-20-7-5-19(25)6-8-20)22-12-17(4-9-21(22)30(16)24(32)33-2)18-13-27-28(15-18)11-3-10-26/h4-9,12,16,18,27H,3,11,13-15H2,1-2H3/t16-,18?/m0/s1
InChIKeyFAXAUCZUUPKPOH-ATNAJCNCSA-N
MW467.50 g/mol
LogP3.62
Rot. Bonds4

About 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 122526237) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
PubChem CID122526237
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C3CNN(CCC#N)C3)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C24H26FN5O4/c1-16-14-29(23(31)34-20-7-5-19(25)6-8-20)22-12-17(4-9-21(22)30(16)24(32)33-2)18-13-27-28(15-18)11-3-10-26/h4-9,12,16,18,27H,3,11,13-15H2,1-2H3/t16-,18?/m0/s1
InChIKeyFAXAUCZUUPKPOH-ATNAJCNCSA-N
XLogP3.62
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 122526237) is 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is COC(=O)N1c2ccc(C3CNN(CCC#N)C3)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The InChIKey is FAXAUCZUUPKPOH-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-16-14-29(23(31)34-20-7-5-19(25)6-8-20)22-12-17(4-9-21(22)30(16)24(32)33-2)18-13-27-28(15-18)11-3-10-26/h4-9,12,16,18,27H,3,11,13-15H2,1-2H3/t16-,18?/m0/s1.
What are the key properties of 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 467.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 122526237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).